2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

C28H30N2O2S — CID 5294735

IUPAC2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
SMILESCCc1ccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H30N2O2S/c1-2-18-12-14-19(15-13-18)21-16-26(32)30(23-9-7-10-24(31)27(21)23)28-22(17-29)20-8-5-3-4-6-11-25(20)33-28/h12-15,21H,2-11,16H2,1H3
InChIKeyZTQPQKIIXDGEIL-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.37
Rot. Bonds3

About 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (PubChem CID 5294735) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
PubChem CID5294735
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
SMILESCCc1ccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H30N2O2S/c1-2-18-12-14-19(15-13-18)21-16-26(32)30(23-9-7-10-24(31)27(21)23)28-22(17-29)20-8-5-3-4-6-11-25(20)33-28/h12-15,21H,2-11,16H2,1H3
InChIKeyZTQPQKIIXDGEIL-UHFFFAOYSA-N
XLogP6.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile with MolForge

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Related Compounds

2-[4-(3-methoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294802
2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 42578931
2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 42590751
2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5295375
2-[4-(2,4-dimethoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5295290
2-(7,7-dimethyl-2,5-dioxo-4-thiophen-3-yl-3,4,6,8-tetrahydroquinolin-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 5296070
2-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42578918
2-[7,7-dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294736
2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 42578926
2-[(4R)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 42578927
2-[(4R)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 42578925
2-[4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5294788

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile (CID 5294735) is 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is CCc1ccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
The InChIKey is ZTQPQKIIXDGEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-2-18-12-14-19(15-13-18)21-16-26(32)30(23-9-7-10-24(31)27(21)23)28-22(17-29)20-8-5-3-4-6-11-25(20)33-28/h12-15,21H,2-11,16H2,1H3.
What are the key properties of 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile?
2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile has a molecular weight of 458.63 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 5294735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).